ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate

C14H26N2O3S — CID 134037908

IUPACethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate
SMILESCCCCSC(C)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H26N2O3S/c1-4-6-11-20-12(3)13(17)15-7-9-16(10-8-15)14(18)19-5-2/h12H,4-11H2,1-3H3
InChIKeyQIENRSYPDHMTJD-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.21
Rot. Bonds6

About ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate

ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate (PubChem CID 134037908) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate
PubChem CID134037908
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Nameethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate
SMILESCCCCSC(C)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H26N2O3S/c1-4-6-11-20-12(3)13(17)15-7-9-16(10-8-15)14(18)19-5-2/h12H,4-11H2,1-3H3
InChIKeyQIENRSYPDHMTJD-UHFFFAOYSA-N
XLogP2.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 95662681
[1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 95338369
ethyl 4-(3-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 62670367
butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate
CID 66713226
ethyl 4-[2-(methylamino)propanoyl]piperazine-1-carboxylate
CID 60718933
ethyl 4-(2-amino-3-methylpentanoyl)piperazine-1-carboxylate
CID 61041155
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 120804750
ethyl 4-[butyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 108989937
2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 78761813
2-butylsulfanyl-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 78762084
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
CID 132899265
1-(2-butylsulfanylpropanoyl)piperidine-3-carboxamide
CID 134037918

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate (CID 134037908) is ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate is CCCCSC(C)C(=O)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate?
The InChIKey is QIENRSYPDHMTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-4-6-11-20-12(3)13(17)15-7-9-16(10-8-15)14(18)19-5-2/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate?
ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate has a molecular weight of 302.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 134037908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).